54487655
  -OEChem-05082423483D

 31 33  0     0  0  0  0  0  0999 V2000
    1.9310   -1.8586    0.7445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -2.8516   -0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.8979    0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    1.5121    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.1212   -0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.5651    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.4061   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -0.7846   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.0380   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.6078   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.7343   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.4734    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -1.2829   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.4203    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.5620   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.2328    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -0.5236   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    0.7331    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.7127   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.5467   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.8783    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -2.2579   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.1880    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.3335   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    2.2097    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.9245   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.6058   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.5871   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    1.1642   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    0.1268    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376    2.0585    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54487655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
13
14
17
11
18
1
20
21
15
16
4
10
6
12
23
19
3
22
8
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.57
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.53
30 0.45
31 0.4
4 -0.68
5 -0.57
6 0.04
7 0.23
8 0.09
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
5 1 5 6 7 9 rings
6 6 7 14 15 18 19 rings
6 8 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
033F6A6700000002

> <PUBCHEM_MMFF94_ENERGY>
50.5815

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18040437681022652144
11089746 13 18342448288272111068
11724838 91 18334297587253369931
12107183 9 17760924043829377282
12236239 1 18412258432733761082
12596602 18 17240203231286645425
12633257 1 15430327952852090181
12788726 201 17560523876776778465
12892183 10 16081641171967914355
13583140 156 16515673460194685923
13785724 45 17688022012177973298
14739800 52 18129077066312977424
14767858 380 18271507772731764247
15188451 53 14707504624360834985
15196674 1 18410011043840900391
15342168 16 18260835903591454557
15475509 35 15792570738889066882
15475509 8 18261969466426848260
18222031 100 8502366698925789661
20157964 124 18262232214950443903
20715895 44 18048025277997157269
21421861 104 17749936779648815138
22079108 93 17603594027995792651
22950370 63 9223232965882322743
23402539 116 18273207625227302972
23402655 69 18273210898034690815
23559900 14 18131070403331742870
25147074 1 18339907260918507511
2838139 119 18410005541940704901
300161 21 18341607105672963941
335352 9 18408322173349923054
3472631 163 18272934921070001285
34797466 226 16916509284306943028
351380 180 18272931648146613760
3545911 37 18410857654856463062
4214541 1 18336825394038786182
4325135 7 18411697712796736087
4340502 62 17312828152007424835
465052 167 8286187375545581665
474 4 18187364337252202570
5104073 3 17823691053103628008
542803 24 18409165515125129453
57724786 102 17313675948476854476
59682541 35 18410302437094356651
59682541 52 16127818426867448445
6328613 192 18188778378980554204
633830 44 18409728460847439606
8272917 22 18336264544477769030
9981440 41 18410012164991512603

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
13.23
2.15
0.87
1.53
0.7
0.03
-8.4
1.51
0.3
-0.02
0.26
-0.07
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.409

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$